2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 692573
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)C2(c3ccccc3)CCCCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H34N2O3/c1-23(12-13-25)14-18-15-24(16-19(18)17-26)21(27)22(10-6-3-7-11-22)20-8-4-2-5-9-20/h2,4-5,8-9,18-19,25-26H,3,6-7,10-17H2,1H3/t18-,19-/m1/s1
• InChIKey: XUSGKHVQKUEONF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(1-phenylcyclohexanecarbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(1-phenylcyclohexyl)carbonyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6150315
• LogD (pH = 7.4): -0.020358749
• Log P: 1.5845282
• 摩尔折射率: 108.2206 cm^3
• 极化性: 42.306404 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7